Influence of interstitial elements on the bulk modulus and theoretical strength of alpha-titanium: a first-principles study

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	Influence of interstitial elements on the bulk modulus and theoretical strength of alpha-titanium: a first-principles study
	Y. Song; Z. X. Guo; R. Yang
	2002
发表期刊	Philosophical Magazine a-Physics of Condensed Matter Structure Defects and Mechanical Properties
ISSN	0141-8610
卷号	82 期号:7 页码:1345-1359
摘要	The influence of the interstitial elements H, B, C, N and O on the bulk modulus and the theoretical strength of alpha-Ti was investigated using the discrete variational method under the local density approximation from first principles. The electronic structure and the total and binding energies were first evaluated with and without lattice relaxation and then used to assess the theoretical values of the bulk modulus and the theoretical strength under hydrostatic tension. It was shown that the binding energy was increased when H was in a solution of alpha-Ti but reduced when B, C, N or O was in solution. The bulk modulus and the theoretical strength were increased by C, O and N but reduced by H and B. A charge-density analysis showed that the bonds between Ti atoms were enhanced by the interstitial elements N, C and O but weakened, to some extent, by the incorporation of H.
部门归属	univ london queen mary coll, dept mat, london e1 4ns, england. chinese acad sci, inst met res, titanium alloy lab, shenyang 110015, peoples r china.;song, y (reprint author), univ london queen mary coll, dept mat, mile end rd, london e1 4ns, england
关键词	Molecules
URL	查看原文
WOS记录号	WOS:000175210500005
引用统计	被引频次：30[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/36413
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. Song,Z. X. Guo,R. Yang. Influence of interstitial elements on the bulk modulus and theoretical strength of alpha-titanium: a first-principles study[J]. Philosophical Magazine a-Physics of Condensed Matter Structure Defects and Mechanical Properties,2002,82(7):1345-1359.
APA	Y. Song,Z. X. Guo,&R. Yang.(2002).Influence of interstitial elements on the bulk modulus and theoretical strength of alpha-titanium: a first-principles study.Philosophical Magazine a-Physics of Condensed Matter Structure Defects and Mechanical Properties,82(7),1345-1359.
MLA	Y. Song,et al."Influence of interstitial elements on the bulk modulus and theoretical strength of alpha-titanium: a first-principles study".Philosophical Magazine a-Physics of Condensed Matter Structure Defects and Mechanical Properties 82.7(2002):1345-1359.